CV 159 - ≥98% , CAS No.86384-98-7

CAS: 86384-98-7 Cat. No.: C1015361 PubChem CID: 135211

등급 & 순도 ≥98%

Storage

Room temperature

사양

사양 및 순도

≥98%

보관 조건

Room temperature

작업 유형

ANTAGONIST

순수함

≥98%

이름과 식별자

정식 스마일

CC1=C(C(C(=C(N1)C)C(=O)OCCCCCCOC2=NNC(=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

IUPAC Name

3-O-methyl 5-O-[6-[(5-phenyl-1H-pyrazol-3-yl)oxy]hexyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

InChIKey

OOKHXFXYNBTHHR-UHFFFAOYSA-N

INCHI

1S/C31H34N4O7/c1-20-27(30(36)40-3)29(23-14-11-15-24(18-23)35(38)39)28(21(2)32-20)31(37)42-17-10-5-4-9-16-41-26-19-25(33-34-26)22-12-7-6-8-13-22/h6-8,11-15,18-19,29,32H,4-5,9-10,16-17H2,1-3H3,(H,33,34)

이성체 SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCCCCCOC2=NNC(=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

대체 CAS

86384-98-7

PubChem CID

135211

MeSH 용어

1,4-dihydro-2,6-dimethyl-4-(3--nitrophenyl)-3,5-pyridinedicarboxylic acid methyl-6-(5-phenyl-3-pyrazolyloxy)hexyl ester;CV 159;CV-159

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Nitrobenzenes Dihydropyridinecarboxylic acids and derivatives Nitroaromatic compounds Alkyl aryl ethers Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Heteroaromatic compounds Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Nitrobenzene - Dihydropyridinecarboxylic acid derivative - Nitroaromatic compound - Dihydropyridine - Alkyl aryl ether - Benzenoid - Hydropyridine - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Organic nitro compound - C-nitro compound - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Ether - Enamine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 574.600 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 14
• Exact Mass: 574.243 Da
• Monoisotopic Mass: 574.243 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 86384-98-7. InChIKey OOKHXFXYNBTHHR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.